Elvitegravir metabolite m5_2 (C23H23ClFNO7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC(=C3F)Cl)O)O)OC)C(=O)O

InChI

InChI=1S/C23H23ClFNO7/c1-10(2)17(9-27)26-8-14(23(31)32)21(29)12-4-11(19(33-3)7-16(12)26)5-13-20(25)15(24)6-18(28)22(13)30/h4,6-8,10,17,27-28,30H,5,9H2,1-3H3,(H,31,32)/t17-/m1/s1

InChIKey

SNYOAZPZVFJLER-QGZVFWFLSA-N

Compound name

6-[(3-chloro-2-fluoro-5,6-dihydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.121996	205.1
[M+Na]+	502.103938	214.1
[M-H]-	478.107444	206.2
[M+NH4]+	497.148543	211.4
[M+K]+	518.077878	209.3
[M+H-H2O]+	462.111980	197.2
[M+HCOO]-	524.112921	211.7
[M+CH3COO]-	538.128571	234.6
[M+Na-2H]-	500.089386	200.1
[M]+	479.11417142	211.3
[M]-	479.11526858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.121996

205.1

[M+Na]+

502.103938

214.1

[M-H]-

478.107444

206.2

[M+NH4]+

497.148543

211.4

[M+K]+

518.077878

209.3

[M+H-H2O]+

462.111980

197.2

[M+HCOO]-

524.112921

211.7

[M+CH3COO]-

538.128571

234.6

[M+Na-2H]-

500.089386

200.1

[M]+

479.11417142

211.3

[M]-

479.11526858

211.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Elvitegravir metabolite m5_2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe